About: Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions

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About: Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) method is implemented to investigate the effects of nanopore size and geometry, and bulk pressure on the model dimerisation reaction, 2AOB, in slit and cylindrical nanopores in equilibrium with a vapour-phase reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, canonical molecular dynamics (MD) is implemented to study the diffusion of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. The canonical MD imulations mimic a diffusion-limited reacting system, where it is assumed that the reaction rates are very fast relative to the diffusion, and therefore assumed that chemical equilibrium is effectively maintained and unperturbed at all times in the system. The diffusion is analysed in terms of the overall and space-dependent mean-square displacement and corresponding self-diffusion coefficients. A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) method is implemented to investigate the effects of nanopore size and geometry, and bulk pressure on the model dimerisation reaction, 2AOB, in slit and cylindrical nanopores in equilibrium with a vapour-phase reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, canonical molecular dynamics (MD) is implemented to study the diffusion of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. The canonical MD imulations mimic a diffusion-limited reacting system, where it is assumed that the reaction rates are very fast relative to the diffusion, and therefore assumed that chemical equilibrium is effectively maintained and unperturbed at all times in the system. The diffusion is analysed in terms of the overall and space-dependent mean-square displacement and corresponding self-diffusion coefficients. (en)
Title	Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions (en)
skos:prefLabel	Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions (en)
skos:notation	RIV/67985858:_____/13:00398865!RIV14-GA0-67985858
http://linked.open...avai/predkladatel	Ústav chemických procesů Akademie Věd ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA13-08651S), P(GA13-09914S)
http://linked.open...iv/cisloPeriodika	13
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Lísal, Martin Předota, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	89335
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/13:00398865
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular dynamics; reaction ensemble Monte Carlo; slit and cylindrical nanopores (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics reaction ensemble Monte Carlo slit and cylindrical nanopores
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[7AD8450E7A34]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	A controlling of diffusion processes in pores with varying permeability Computational study of interactions of organic matter and biomolecules with mineral surfaces
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	39
http://linked.open...iv/tvurceVysledku	Lísal, Martin Předota, Milan Brennan, J. K.
http://linked.open...ain/vavai/riv/wos	000326015000010
issn	0892-7022
number of pages	18 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/08927022.2013.797576

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